(2S,4S)-4-amino-1-(4-ethyl-5-methylthiophene-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 725929
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: c1(C(=O)N2[C@H](C(=O)NC(C)C)C[C@@H](C2)N)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C16H25N3O2S/c1-5-12-10(4)22-8-13(12)16(21)19-7-11(17)6-14(19)15(20)18-9(2)3/h8-9,11,14H,5-7,17H2,1-4H3,(H,18,20)/t11-,14-/m0/s1
• InChIKey: TWZDCMGZXNTQII-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(4-ethyl-5-methylthiophene-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(4-ethyl-5-methylthiophene-3-carbonyl)-N-isopropylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-N-isopropyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.330178
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2528358
• LogD (pH = 7.4): -0.050772727
• Log P: 1.6868051
• 摩尔折射率: 88.9667 cm^3
• 极化性: 33.94815 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4